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Precise force-field-based calculations of octanol-water partition coefficients for the SAMPL7 molecules

Published Online: 2021-07-07

Published Print: 2021-07

Authors

Fan, Shujie

Nedev, Hristo

Vijayan, Ranjit

Iorga, Bogdan I. http://orcid.org/0000-0003-0392-1350
Beckstein, Oliver http://orcid.org/0000-0003-1340-0831
Funding

Funding for this research was provided by:

National Institute of General Medical Sciences (R01GM118772, R01GM125081)

Grand Équipement National De Calcul Intensif (2020-A0080711524)

Agence Nationale de la Recherche (ANR-10-LABX-33, ANR-14-JAMR-0002-03)

Conseil Régional, Île-de-France (DIM MAL-INF)
License Information

Text and Data Mining valid from 2021-07-01

Version of Record valid from 2021-07-01
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Article History

Received: 5 April 2021

Accepted: 22 June 2021

First Online: 7 July 2021

Document is current